Compile Data Set for Download or QSAR
Found 359 with Last Name = 'nagao' and Initial = 'y'
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117223(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
Affinity DataKi:  0.180nMAssay Description:Binding affinity for human adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117223(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
Affinity DataKi:  0.180nMAssay Description:Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.17-0.20More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117216(5-Butyl-8-(4-propoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCCC)cc1
Show InChI InChI=1S/C19H22N6O/c1-3-5-6-15-22-18-16(20-12-21-18)19-23-17(24-25(15)19)13-7-9-14(10-8-13)26-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,21)
Affinity DataKi:  0.510nMAssay Description:Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.35-0.74More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50053929(CHEMBL88147 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tria...)
Show SMILES Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
Affinity DataKi:  0.650nMAssay Description:Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM85618(CHEMBL302765 | J1.251.181G | MRE 3008F20)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
Affinity DataKi:  0.800nMAssay Description:Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.63-1.00More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117222(5-Butyl-8-(4-ethoxy-phenyl)-3H-[1,2,4]triazolo[5,1...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCC)cc1
Show InChI InChI=1S/C18H20N6O/c1-3-5-6-14-21-17-15(19-11-20-17)18-22-16(23-24(14)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,20)
Affinity DataKi:  0.900nMAssay Description:Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.58-1.40More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117215(5-Butyl-8-(4-trifluoromethyl-phenyl)-3H-[1,2,4]tri...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H15F3N6/c1-2-3-4-12-23-15-13(21-9-22-15)16-24-14(25-26(12)16)10-5-7-11(8-6-10)17(18,19)20/h5-9H,2-4H2,1H3,(H,21,22)
Affinity DataKi:  0.950nMAssay Description:Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.72-1.24More data for this Ligand-Target Pair
TargetCorticotropin-releasing factor receptor 1(Homo sapiens (Human))
Minase Research Institute

Curated by ChEMBL
LigandPNGBDBM50087713((1-Ethyl-propyl)-[3-(4-methoxy-2-methyl-phenyl)-2,...)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C
Show InChI InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3
Affinity DataKi:  1nMAssay Description:Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma countingMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117239(CHEMBL123462 | [4-(5-Butyl-3H-[1,2,4]triazolo[5,1-...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C18H21N7/c1-4-5-6-14-21-17-15(19-11-20-17)18-22-16(23-25(14)18)12-7-9-13(10-8-12)24(2)3/h7-11H,4-6H2,1-3H3,(H,19,20)
Affinity DataKi:  1.25nMAssay Description:Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.82-1.91More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117215(5-Butyl-8-(4-trifluoromethyl-phenyl)-3H-[1,2,4]tri...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H15F3N6/c1-2-3-4-12-23-15-13(21-9-22-15)16-24-14(25-26(12)16)10-5-7-11(8-6-10)17(18,19)20/h5-9H,2-4H2,1H3,(H,21,22)
Affinity DataKi:  4nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cells at 10000 nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117215(5-Butyl-8-(4-trifluoromethyl-phenyl)-3H-[1,2,4]tri...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H15F3N6/c1-2-3-4-12-23-15-13(21-9-22-15)16-24-14(25-26(12)16)10-5-7-11(8-6-10)17(18,19)20/h5-9H,2-4H2,1H3,(H,21,22)
Affinity DataKi:  6nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A2B receptor expressed in HEK cells at 10000 nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50059375(5-Amino-3-(4-methoxy-phenyl)-thiazolo[3,2-a]pyrimi...)
Show SMILES COc1ccc(cc1)-c1csc2nc(=O)cc(N)n12
Show InChI InChI=1S/C13H11N3O2S/c1-18-9-4-2-8(3-5-9)10-7-19-13-15-12(17)6-11(14)16(10)13/h2-7H,14H2,1H3
Affinity DataKi:  18nMAssay Description:Displacement of [125I]-AB-MECA from human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117216(5-Butyl-8-(4-propoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCCC)cc1
Show InChI InChI=1S/C19H22N6O/c1-3-5-6-15-22-18-16(20-12-21-18)19-23-17(24-25(15)19)13-7-9-14(10-8-13)26-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,21)
Affinity DataKi:  21nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A2B receptor expressed in HEK cells at 10000 nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117215(5-Butyl-8-(4-trifluoromethyl-phenyl)-3H-[1,2,4]tri...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H15F3N6/c1-2-3-4-12-23-15-13(21-9-22-15)16-24-14(25-26(12)16)10-5-7-11(8-6-10)17(18,19)20/h5-9H,2-4H2,1H3,(H,21,22)
Affinity DataKi:  31nMAssay Description:Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2a receptor expressed in HEK-293 cells at 10000 nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117216(5-Butyl-8-(4-propoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCCC)cc1
Show InChI InChI=1S/C19H22N6O/c1-3-5-6-15-22-18-16(20-12-21-18)19-23-17(24-25(15)19)13-7-9-14(10-8-13)26-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,21)
Affinity DataKi:  32nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cells at 10000 nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117239(CHEMBL123462 | [4-(5-Butyl-3H-[1,2,4]triazolo[5,1-...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C18H21N7/c1-4-5-6-14-21-17-15(19-11-20-17)18-22-16(23-25(14)18)12-7-9-13(10-8-12)24(2)3/h7-11H,4-6H2,1-3H3,(H,19,20)
Affinity DataKi:  49nMAssay Description:Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2a receptor expressed in HEK-293 cells at 10000 nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117216(5-Butyl-8-(4-propoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCCC)cc1
Show InChI InChI=1S/C19H22N6O/c1-3-5-6-15-22-18-16(20-12-21-18)19-23-17(24-25(15)19)13-7-9-14(10-8-13)26-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,21)
Affinity DataKi:  49nMAssay Description:Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2a receptor expressed in HEK-293 cells at 10000 nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50053929(CHEMBL88147 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tria...)
Show SMILES Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
Affinity DataKi:  52nMAssay Description:Inhibition of [3H]-CGS-21,680 binding to rat Adenosine A2A receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM85618(CHEMBL302765 | J1.251.181G | MRE 3008F20)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
Affinity DataKi:  140nMAssay Description:Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2A receptor expressed in HEK-293 cells; Range 120-155More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50053929(CHEMBL88147 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tria...)
Show SMILES Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
Affinity DataKi:  305nMAssay Description:Inhibition of [3H]-DPCPX binding to rat Adenosine A1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117223(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
Affinity DataKi:  398nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cells; Range 256-620More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117222(5-Butyl-8-(4-ethoxy-phenyl)-3H-[1,2,4]triazolo[5,1...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCC)cc1
Show InChI InChI=1S/C18H20N6O/c1-3-5-6-14-21-17-15(19-11-20-17)18-22-16(23-24(14)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,20)
Affinity DataKi:  413nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cells; Range 335-509More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117222(5-Butyl-8-(4-ethoxy-phenyl)-3H-[1,2,4]triazolo[5,1...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCC)cc1
Show InChI InChI=1S/C18H20N6O/c1-3-5-6-14-21-17-15(19-11-20-17)18-22-16(23-24(14)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,20)
Affinity DataKi:  572nMAssay Description:Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2a receptor expressed in HEK-293 cells; Range 438-749More data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117222(5-Butyl-8-(4-ethoxy-phenyl)-3H-[1,2,4]triazolo[5,1...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCC)cc1
Show InChI InChI=1S/C18H20N6O/c1-3-5-6-14-21-17-15(19-11-20-17)18-22-16(23-24(14)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,20)
Affinity DataKi:  838nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A2B receptor expressed in HEK cells; range 640-1100More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117223(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
Affinity DataKi:  892nMAssay Description:Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2a receptor expressed in HEK-293 cells; Range 811-982More data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117223(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
Affinity DataKi:  1.03E+3nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A2B receptor expressed in HEK cells; Range 772-1390More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM85618(CHEMBL302765 | J1.251.181G | MRE 3008F20)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
Affinity DataKi:  1.20E+3nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cells; Range 1030-1400More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117239(CHEMBL123462 | [4-(5-Butyl-3H-[1,2,4]triazolo[5,1-...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C18H21N7/c1-4-5-6-14-21-17-15(19-11-20-17)18-22-16(23-25(14)18)12-7-9-13(10-8-12)24(2)3/h7-11H,4-6H2,1-3H3,(H,19,20)
Affinity DataKi:  1.31E+3nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cells;Range 983-1730More data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM85618(CHEMBL302765 | J1.251.181G | MRE 3008F20)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
Affinity DataKi:  2.06E+3nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A2B receptor expressed in HEK cells; Range 1640-2580More data for this Ligand-Target Pair
TargetM-phase inducer phosphatase 2(Homo sapiens (Human))
Shinshu University

Curated by ChEMBL
LigandPNGBDBM50571956(CHEMBL4874608)
Show SMILES OC(=O)C[C@H](Nc1nc(NCCCCCNC(=O)CCCNc2nc(N[C@@H](CC(O)=O)C(O)=O)nc(N[C@@H](Cc3ccc(O)cc3)C(O)=O)n2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)n1)C(O)=O
Affinity DataKi:  2.60E+3nMAssay Description:Competitive inhibition of recombinant human Cdc25B (351 to 380 residues) assessed as hydrolysis of substrate O-methylfluorescein phosphate by Linewea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAdenosine receptor A2b(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50117239(CHEMBL123462 | [4-(5-Butyl-3H-[1,2,4]triazolo[5,1-...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C18H21N7/c1-4-5-6-14-21-17-15(19-11-20-17)18-22-16(23-25(14)18)12-7-9-13(10-8-12)24(2)3/h7-11H,4-6H2,1-3H3,(H,19,20)
Affinity DataKi:  6.66E+3nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A2B receptor expressed in HEK cells; Range 3580-12400More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50059375(5-Amino-3-(4-methoxy-phenyl)-thiazolo[3,2-a]pyrimi...)
Show SMILES COc1ccc(cc1)-c1csc2nc(=O)cc(N)n12
Show InChI InChI=1S/C13H11N3O2S/c1-18-9-4-2-8(3-5-9)10-7-19-13-15-12(17)6-11(14)16(10)13/h2-7H,14H2,1H3
Affinity DataKi: >1.00E+4nMAssay Description:Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Nutrition Research Institute

Curated by ChEMBL
LigandPNGBDBM50059375(5-Amino-3-(4-methoxy-phenyl)-thiazolo[3,2-a]pyrimi...)
Show SMILES COc1ccc(cc1)-c1csc2nc(=O)cc(N)n12
Show InChI InChI=1S/C13H11N3O2S/c1-18-9-4-2-8(3-5-9)10-7-19-13-15-12(17)6-11(14)16(10)13/h2-7H,14H2,1H3
Affinity DataKi: >1.00E+4nMAssay Description:Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2A receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117223(5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
Affinity DataIC50: 0.100nMAssay Description:Binding affinity for human adenosine A3 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117222(5-Butyl-8-(4-ethoxy-phenyl)-3H-[1,2,4]triazolo[5,1...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCC)cc1
Show InChI InChI=1S/C18H20N6O/c1-3-5-6-14-21-17-15(19-11-20-17)18-22-16(23-24(14)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,20)
Affinity DataIC50: 0.210nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117214(5-Butyl-8-(3-methoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1cccc(OC)c1
Show InChI InChI=1S/C17H18N6O/c1-3-4-8-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-5-7-12(9-11)24-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19)
Affinity DataIC50: 0.220nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117234(8-Phenyl-5-propyl-3H-[1,2,4]triazolo[5,1-i]purine ...)
Show SMILES CCCc1nc2nc[nH]c2c2nc(nn12)-c1ccccc1
Show InChI InChI=1S/C15H14N6/c1-2-6-11-18-14-12(16-9-17-14)15-19-13(20-21(11)15)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)
Affinity DataIC50: 0.230nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117232(5-Butyl-8-phenyl-3H-[1,2,4]triazolo[5,1-i]purine |...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccccc1
Show InChI InChI=1S/C16H16N6/c1-2-3-9-12-19-15-13(17-10-18-15)16-20-14(21-22(12)16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18)
Affinity DataIC50: 0.25nMAssay Description:Binding affinity for human adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117232(5-Butyl-8-phenyl-3H-[1,2,4]triazolo[5,1-i]purine |...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccccc1
Show InChI InChI=1S/C16H16N6/c1-2-3-9-12-19-15-13(17-10-18-15)16-20-14(21-22(12)16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18)
Affinity DataIC50: 0.25nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117231(5-Butyl-8-(4-fluoro-phenyl)-3H-[1,2,4]triazolo[5,1...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(F)cc1
Show InChI InChI=1S/C16H15FN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19)
Affinity DataIC50: 0.25nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117232(5-Butyl-8-phenyl-3H-[1,2,4]triazolo[5,1-i]purine |...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccccc1
Show InChI InChI=1S/C16H16N6/c1-2-3-9-12-19-15-13(17-10-18-15)16-20-14(21-22(12)16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18)
Affinity DataIC50: 0.25nMAssay Description:Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117226(5-Butyl-8-m-tolyl-3H-[1,2,4]triazolo[5,1-i]purine ...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1cccc(C)c1
Show InChI InChI=1S/C17H18N6/c1-3-4-8-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)12-7-5-6-11(2)9-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19)
Affinity DataIC50: 0.270nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117217(5-Butyl-8-(2-chloro-phenyl)-3H-[1,2,4]triazolo[5,1...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccccc1Cl
Show InChI InChI=1S/C16H15ClN6/c1-2-3-8-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-6-4-5-7-11(10)17/h4-7,9H,2-3,8H2,1H3,(H,18,19)
Affinity DataIC50: 0.290nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117216(5-Butyl-8-(4-propoxy-phenyl)-3H-[1,2,4]triazolo[5,...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OCCC)cc1
Show InChI InChI=1S/C19H22N6O/c1-3-5-6-15-22-18-16(20-12-21-18)19-23-17(24-25(15)19)13-7-9-14(10-8-13)26-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,21)
Affinity DataIC50: 0.300nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117228(5-Pentyl-8-phenyl-3H-[1,2,4]triazolo[5,1-i]purine ...)
Show SMILES CCCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccccc1
Show InChI InChI=1S/C17H18N6/c1-2-3-5-10-13-20-16-14(18-11-19-16)17-21-15(22-23(13)17)12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,18,19)
Affinity DataIC50: 0.300nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117225(5-Butyl-8-p-tolyl-3H-[1,2,4]triazolo[5,1-i]purine ...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(C)cc1
Show InChI InChI=1S/C17H18N6/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,18,19)
Affinity DataIC50: 0.330nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117238(5-Butyl-8-(4-chloro-phenyl)-3H-[1,2,4]triazolo[5,1...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H15ClN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19)
Affinity DataIC50: 0.410nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117238(5-Butyl-8-(4-chloro-phenyl)-3H-[1,2,4]triazolo[5,1...)
Show SMILES CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H15ClN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19)
Affinity DataIC50: 0.410nMAssay Description:Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
Otsuka Pharmaceutical Factory, Inc.

Curated by ChEMBL
LigandPNGBDBM50117237(5,8-Diphenyl-3H-[1,2,4]triazolo[5,1-i]purine | CHE...)
Show SMILES c1nc2c(nc(-c3ccccc3)n3nc(nc23)-c2ccccc2)[nH]1
Show InChI InChI=1S/C18H12N6/c1-3-7-12(8-4-1)15-21-18-14-16(20-11-19-14)22-17(24(18)23-15)13-9-5-2-6-10-13/h1-11H,(H,19,20)
Affinity DataIC50: 0.410nMAssay Description:Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cellsMore data for this Ligand-Target Pair
LigandPNGBDBM50287290(CHEMBL34866 | KRH-594 | Potassium; 2-[5-ethyl-3-[2...)
Show SMILES CCc1nn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)c(=NC(=O)C2=C(CCC2)C([O-])=O)s1
Show InChI InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)/p-1
Affinity DataIC50: 0.440nMAssay Description:Compound was tested in vitro for the ability to displace the specific binding of [125I]-A II from receptors in rat liver membrane(type 1 receptor)More data for this Ligand-Target Pair
Displayed 1 to 50 (of 359 total ) | Next | Last >>
Jump to: